BBP-16436 Yellow

Cc1cc(Nc2nc(Br)cc(N3CCN(C)CC3)n2)n[nH]1
0.503
Platform Score
2D Structure
BBP-16436
C13H18BrN7 | Exact mass: 351.0807
Key Metrics
-6.1
Vina (kcal/mol)
#3145
Docking Rank
1
Hinge Binder
73
TPSA
352
MW
2
HBD
1.8
SlogP
Display Controls
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PLK4 Docking Result
-6.08
kcal/mol (molecular docking)
Docking Rank#3145 of 1,249
Consensus Score0.0593
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight352.24 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP1.77
Fsp30.462
Rotatable Bonds3
Rings3 (2 aromatic)
QED0.821
SA Score2.71 (1=easy, 10=hard)
CNS MPO3.09 / 4.0
FormulaC13H18BrN7
Exact Mass351.0807
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv10
Best Source Score0.5096
Best Source Rank#162
Hinge Binder Aminopyrazole DAD
InChIKeyVXPPGLZYYPJERO-UHFFFAOYSA-N
Filter PassYes